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Intervalence charge transfer of Ti and Fe defects in blue kyanite

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Abstract

The electronic and magnetic properties of Ti–Fe defects substitution for two adjacent aluminum ions in blue kyanite with various spin configurations, charges, and alignments have been investigated using first-principles calculations based on density functional theory. Based on the total-energy calculations, we find two possible ground-state spin configurations: high-spin states of TiIV–FeII and TiIII–FeIII with anti-ferromagnetic alignment between Ti and Fe. Among all spin states and alignments, the high-spin state of TiIV–FeII type-IV alignment is the lowest energy configuration. The optical excitation energy of the high-spin state of TiIV–FeII calculated from the highest occupied Fe state to the lowest unoccupied Ti state is 1.48 eV, lying in the infrared region of the solar spectrum. Owing to the infrared absorption of Ti–Fe defects, these defects are unlikely to be responsible for the origin of the blue color in kyanite. We, therefore, suggest that other defects or mechanisms may be responsible for the blue coloration in kyanite.

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Acknowledgements

This work was supported by the Science Achievement Scholarship of Thailand (SAST). One of the authors (SN) acknowledges the support by Walailak University (no. WU62230/2562). HSK was funded by the National Research Foundation of Korea (Basic Science Research Program, Grant No. 2020R1C1C1005900). The computations were carried out at the Synchrotron Light Research Institute (Public Organization), Thailand.

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Authors and Affiliations

  1. Division of Physics, School of Science, Walailak University, Nakhon Si Thammarat, 80160, Thailand

    Nuanjuta Niamjan & Sutassana Na-Phattalung

  2. Thailand Center of Excellence in Physics (ThEP Center), 239, Huaykaew Road, Suthep, Muang, Chiang Mai, 50200, Thailand

    Jiraroj T-Thienprasert

  3. Department of Physics, Faculty of Science, Kasetsart University, Bangkok, 10900, Thailand

    Jiraroj T-Thienprasert

  4. Department of Physics, Kangwon National University, Chuncheon, 24341, Republic of Korea

    Heung- Sik Kim

  5. Functional Materials and Nanotechnology Center of Excellence, Walailak University, Nakhon Si Thammarat, 80160, Thailand

    Sutassana Na-Phattalung

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  1. Nuanjuta Niamjan
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  2. Jiraroj T-Thienprasert
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  4. Sutassana Na-Phattalung
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Correspondence to Sutassana Na-Phattalung.

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Niamjan, N., T-Thienprasert, J., Kim, H.S. et al. Intervalence charge transfer of Ti and Fe defects in blue kyanite. J. Korean Phys. Soc. 78, 671–678 (2021). https://doi.org/10.1007/s40042-020-00047-1

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